The investigation of spatial correlations in liquid phosphorus by reverse monte-carlo calculations

Scheidler, M. and North, A.N. and Dore, John C. (1993) The investigation of spatial correlations in liquid phosphorus by reverse monte-carlo calculations. Molecular Simulation, 11 (6). pp. 345-363. ISSN 0892-7022. (The full text of this publication is not available from this repository)

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Abstract

The RMC method is used to model neutron diffraction results for liquid phosphorus. The adaptation of the basic routine for the treatment of molecular systems is described and the consequent changes in producing an initial configuration and achieving satisfactory convergence are critically examined. The programme is based on a structural unit of tetrahedral symmetry (P-4) and random moves involving both translation and rotation of the molecule are introduced and selected on the usual X(2) probability criteria. The resultant configuration is found to have a relatively simple centre-centre correlation function resembling that of an atomic liquid or a close-packed disordered array of spheres. The relative orientation of molecules within the first neighbour shell has been investigated and is found to differ from that proposed earlier from a simple consideration of geometrical anisotropy. The general use of RMC for molecular systems is discussed in relation to future work.

Item Type: Article
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: O.O. Odanye
Date Deposited: 24 Jul 2009 23:14
Last Modified: 15 Jul 2014 14:15
Resource URI: http://kar.kent.ac.uk/id/eprint/20667 (The current URI for this page, for reference purposes)
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